[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 480298
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(n(nc(c1)C)C)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1cc(nn1C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H21N3S/c1-5-8-18(11-15-7-6-13(3)19-15)10-14-9-12(2)16-17(14)4/h5-7,9H,1,8,10-11H2,2-4H3
• InChIKey: XCNBSCQAJACFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6484427
• LogD (pH = 7.4): 3.1717594
• Log P: 3.408339
• 摩尔折射率: 93.6946 cm^3
• 极化性: 31.153265 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6